[(3-methoxyphenyl)methyl](methyl)amine

• ChemBase编号: 58157
• 分子式: C9H13NO
• 平均质量: 151.20562
• 单一同位素质量: 151.09971404
• SMILES: c1cc(cc(c1)CNC)OC
• Canonical SMILES: CNCc1cccc(c1)OC
• InChI: InChI=1S/C9H13NO/c1-10-7-8-4-3-5-9(6-8)11-2/h3-6,10H,7H2,1-2H3
• InChIKey: FIFKRPFWLHBMHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methoxyphenyl)methyl](methyl)amine
• IUPAC传统名: [(3-methoxyphenyl)methyl](methyl)amine
• 别名: 3-甲氧基-N-甲基苄胺; (3-Methoxybenzyl)methylamine; (3-Methoxybenzyl)methylamine; 1-(3-Methoxyphenyl)-N-methylmethanamine; 3-Methoxy-1-(methylaminomethyl)benzene; N-(3-Methoxybenzyl)-N-methylamine; N-Methyl-1-[3-(methoxy)phenyl]methanamine; N-Methyl-3-methoxybenzylamine; 3-Methoxy-N-methylbenzylamine; N-(3-methoxybenzyl)-N-methylamine; 1-(3-Methoxyphenyl)-N-MethylMethanaMine; 3-Methoxy-N-methylbenzylamine

登记号

• CAS号: 41789-95-1
• MDL号: MFCD04618244
• PubChem SID: 24882388; 162062920
• PubChem CID: 5152225

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8016533
• LogD (pH = 7.4): -0.7208889
• Log P: 1.3739234
• 摩尔折射率: 45.7692 cm^3
• 极化性: 18.066748 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Liquid
• 熔点: 130 - 140°C
• 沸点: 130-133 °C/28 mmHg(lit.)
• 闪点: 100 °C; 212 °F
• 密度: 1.014 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.5290(lit.)
• 疏水性(logP): 1.429

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-41-43
• 安全公开号: 26-36/37/39
• TSCA收录: false
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H317-H318
• GHS警示性声明: P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 95%; 97%
• Empirical Formula (Hill Notation): C9H13NO

详细说明

Sigma Aldrich - 631124

包装
1, 5 g in glass bottle

Toronto Research Chemicals - M263500

Intermediate in the synthesis of Diclofensine Hydrochloride (D436580).